N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide

C30H35F6N3O5S — CID 87667537

About N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide

N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 87667537) has the molecular formula C30H35F6N3O5S and a molecular weight of 663.68 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 87667537
• Molecular Formula: C30H35F6N3O5S
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.22
• IUPAC Name: N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N(C(=O)C(F)(F)F)c3cccc(OC(F)(F)F)c3)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H35F6N3O5S/c1-19(2)37(3)21-12-13-25(20(16-21)18-45(42,43)24-10-5-4-6-11-24)38-15-14-26(27(38)40)39(28(41)29(31,32)33)22-8-7-9-23(17-22)44-30(34,35)36/h4-11,17,19-21,25-26H,12-16,18H2,1-3H3/t20-,21-,25+,26+/m1/s1
• InChIKey: XVOJHGCDEBTEQR-VCPRHENPSA-N
• XLogP: 5.43
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 87667537) is N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N(C(=O)C(F)(F)F)c3cccc(OC(F)(F)F)c3)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is XVOJHGCDEBTEQR-VCPRHENPSA-N. The full InChI is InChI=1S/C30H35F6N3O5S/c1-19(2)37(3)21-12-13-25(20(16-21)18-45(42,43)24-10-5-4-6-11-24)38-15-14-26(27(38)40)39(28(41)29(31,32)33)22-8-7-9-23(17-22)44-30(34,35)36/h4-11,17,19-21,25-26H,12-16,18H2,1-3H3/t20-,21-,25+,26+/m1/s1.

What are the key properties of N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide?

N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 663.68 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 87667537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).